Task 38599919
| Name | MCL1_A35_A29_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND7640_0 |
| Workunit | 31554738 |
| Created | 8 Apr 2026, 22:22:35 UTC |
| Sent | 8 Apr 2026, 22:22:38 UTC |
| Report deadline | 13 Apr 2026, 22:22:38 UTC |
| Received | 9 Apr 2026, 3:43:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 556595 |
| Run time | 1 hours 48 min 5 sec |
| CPU time | 1 hours 43 min 28 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 35,921.84 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 511.88 MB |
| Peak swap size | 12.64 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:54:46 (56148): wrapper (7.9.26016): starting
20:54:46 (56148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A29_0.pdb
QB_A35_A29_0.xml
QB_A35_A29.inpcrd
QB_A35_A29_input.yaml
QB_A35_A29.pdb
QB_A35_A29.prmtop
QB_A35_A29_sys.xml
run.bat
run.sh
20:54:47 (56148): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:54:47 (56148): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\33\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\33\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "C:\ProgramData\BOINC\slots\33\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\33\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\33\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
22:42:06 (56148): C:/Windows/system32/cmd.exe exited; CPU time 6208.734375
22:42:06 (56148): app exit status: 0x16
22:42:06 (56148): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 140657923 bytes.
Dumping objects ->
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{3835527} normal block at 0x000001A863506D90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835516} normal block at 0x000001A863506D20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835505} normal block at 0x000001A863506850, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835494} normal block at 0x000001A863506770, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835463} normal block at 0x000001A8651468B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835452} normal block at 0x000001A86515F740, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835449} normal block at 0x000001A8634FF610, 8 bytes long.
Data: < ƒc¨ > 00 00 83 63 A8 01 00 00
{3834671} normal block at 0x000001A86515FB60, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833943} normal block at 0x000001A8634FF340, 8 bytes long.
Data: <À`Pc¨ > C0 60 50 63 A8 01 00 00
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001A8634F2180, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A8634F42C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{287} normal block at 0x000001A863507C80, 16 bytes long.
Data: <ø Pc¨ > F8 81 50 63 A8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A863507500, 16 bytes long.
Data: <Ð Pc¨ > D0 81 50 63 A8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A863502C20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{284} normal block at 0x000001A8635077D0, 16 bytes long.
Data: <¨ Pc¨ > A8 81 50 63 A8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A8635075F0, 16 bytes long.
Data: < Pc¨ > 80 81 50 63 A8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A863507000, 16 bytes long.
Data: <X Pc¨ > 58 81 50 63 A8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A863507C30, 16 bytes long.
Data: <0 Pc¨ > 30 81 50 63 A8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A863506CB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{279} normal block at 0x000001A863507E10, 16 bytes long.
Data: <H Oc¨ > 48 17 4F 63 A8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A863502DA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{277} normal block at 0x000001A863507550, 16 bytes long.
Data: < Oc¨ > 20 17 4F 63 A8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A863507730, 16 bytes long.
Data: <ø Oc¨ > F8 16 4F 63 A8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A863507190, 16 bytes long.
Data: <Ð Oc¨ > D0 16 4F 63 A8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A863506FB0, 16 bytes long.
Data: <¨ Oc¨ > A8 16 4F 63 A8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A863507280, 16 bytes long.
Data: < Oc¨ > 80 16 4F 63 A8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A863507DC0, 16 bytes long.
Data: <X Oc¨ > 58 16 4F 63 A8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A863502F20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{269} normal block at 0x000001A863507A50, 16 bytes long.
Data: <0 Oc¨ > 30 16 4F 63 A8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A8634F1630, 320 bytes long.
Data: <PzPc¨ /Pc¨ > 50 7A 50 63 A8 01 00 00 20 2F 50 63 A8 01 00 00
{267} normal block at 0x000001A863507CD0, 16 bytes long.
Data: < Pc¨ > 10 81 50 63 A8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A863507BE0, 16 bytes long.
Data: <è Pc¨ > E8 80 50 63 A8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A863502D40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{264} normal block at 0x000001A863507960, 16 bytes long.
Data: <À Pc¨ > C0 80 50 63 A8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A863502920, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{262} normal block at 0x000001A863507E60, 16 bytes long.
Data: < Pc¨ > 08 80 50 63 A8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A8635073C0, 16 bytes long.
Data: <à Pc¨ > E0 7F 50 63 A8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A8635074B0, 16 bytes long.
Data: <¸ Pc¨ > B8 7F 50 63 A8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001A863507AA0, 16 bytes long.
Data: < Pc¨ > 90 7F 50 63 A8 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001A863507370, 16 bytes long.
Data: <h Pc¨ > 68 7F 50 63 A8 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001A863507D70, 16 bytes long.
Data: <@ Pc¨ > 40 7F 50 63 A8 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001A863507A00, 16 bytes long.
Data: < gPc¨ > 00 67 50 63 A8 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001A863506700, 40 bytes long.
Data: < zPc¨ °h e¨ > 00 7A 50 63 A8 01 00 00 B0 68 14 65 A8 01 00 00
{253} normal block at 0x000001A863507B90, 16 bytes long.
Data: < Pc¨ > 20 7F 50 63 A8 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001A863506F10, 16 bytes long.
Data: <ø~Pc¨ > F8 7E 50 63 A8 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001A8635029E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{250} normal block at 0x000001A863507460, 16 bytes long.
Data: <Ð~Pc¨ > D0 7E 50 63 A8 01 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x000001A863507ED0, 992 bytes long.
Data: <`tPc¨ à)Pc¨ > 60 74 50 63 A8 01 00 00 E0 29 50 63 A8 01 00 00
{85} normal block at 0x000001A863502EC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{84} normal block at 0x000001A8634FEB70, 16 bytes long.
Data: <pÇNc¨ > 70 C7 4E 63 A8 01 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001A8634EC770, 40 bytes long.
Data: <pëOc¨ À.Pc¨ > 70 EB 4F 63 A8 01 00 00 C0 2E 50 63 A8 01 00 00
{62} normal block at 0x000001A8634FF250, 16 bytes long.
Data: < ê„ ö > 80 EA 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001A8634FEB20, 16 bytes long.
Data: <@é„ ö > 40 E9 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001A8634FEC60, 16 bytes long.
Data: <øW ö > F8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001A8634FF6B0, 16 bytes long.
Data: <ØW ö > D8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001A8634FEDA0, 16 bytes long.
Data: <P ö > 50 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001A8634FEAD0, 16 bytes long.
Data: <0 ö > 30 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001A8634FEA80, 16 bytes long.
Data: <à ö > E0 02 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001A8634FF750, 16 bytes long.
Data: < ö > 10 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001A8634FEDF0, 16 bytes long.
Data: <p ö > 70 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000001A8634FEF80, 16 bytes long.
Data: < À ö > 18 C0 7F 11 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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